Program PWSCF v.5.4.0 starts on 20Mar2017 at 17: 5:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 8 2381 1181 172 Max 46 29 9 2392 1207 178 Sum 3285 2079 581 171759 86117 12669 bravais-lattice index = 14 lattice parameter (alat) = 9.8360 a.u. unit-cell volume = 1803.2043 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.836024 celldm(2)= 1.348319 celldm(3)= 1.405379 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.348319 0.000000 ) a(3) = ( 0.000000 0.000000 1.405379 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741664 -0.000000 ) b(3) = ( 0.000000 0.000000 0.711552 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7026897 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2371839), wk = 0.0555556 k( 3) = ( 0.0000000 0.2472214 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2472214 0.2371839), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2371839), wk = 0.1111111 k( 7) = ( 0.2500000 0.2472214 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2472214 0.2371839), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2371839), wk = 0.0555556 k( 11) = ( -0.5000000 0.2472214 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2472214 0.2371839), wk = 0.1111111 k( 13) = ( -0.2500000 0.2472214 0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.2472214 -0.2371839), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 171759 G-vectors FFT dimensions: ( 60, 75, 80) Smooth grid: 86117 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 320, 124) NL pseudopotentials 0.55 Mb ( 160, 224) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2383) G-vector shells 0.01 Mb ( 1214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 320, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.85 Mb ( 224, 2, 124) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 103.99909, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -665.35444061 Ry Harris-Foulkes estimate = -667.00246807 Ry estimated scf accuracy < 2.20216090 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.1 total cpu time spent up to now is 27.5 secs total energy = -665.83464521 Ry Harris-Foulkes estimate = -666.98246147 Ry estimated scf accuracy < 2.34667561 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.2 secs total energy = -666.33751343 Ry Harris-Foulkes estimate = -666.34748585 Ry estimated scf accuracy < 0.02297604 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 4.5 total cpu time spent up to now is 51.1 secs total energy = -666.34315966 Ry Harris-Foulkes estimate = -666.34761672 Ry estimated scf accuracy < 0.00902969 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-06, avg # of iterations = 2.4 total cpu time spent up to now is 61.6 secs total energy = -666.34536815 Ry Harris-Foulkes estimate = -666.34565748 Ry estimated scf accuracy < 0.00064644 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.0 secs total energy = -666.34549623 Ry Harris-Foulkes estimate = -666.34549859 Ry estimated scf accuracy < 0.00001247 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.3 total cpu time spent up to now is 82.9 secs total energy = -666.34549794 Ry Harris-Foulkes estimate = -666.34549923 Ry estimated scf accuracy < 0.00000294 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 93.7 secs total energy = -666.34549872 Ry Harris-Foulkes estimate = -666.34549908 Ry estimated scf accuracy < 0.00000087 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 103.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10773 PWs) bands (ev): -24.3153 -24.3153 -24.2464 -24.2464 -24.2272 -24.2272 -24.1966 -24.1966 -22.4803 -22.4803 -22.4714 -22.4714 -22.4251 -22.4251 -22.4097 -22.4097 -21.5640 -21.5640 -21.5540 -21.5540 -21.5218 -21.5218 -21.5213 -21.5213 -9.3578 -9.3578 -9.0082 -9.0082 -8.9904 -8.9904 -8.6604 -8.6604 -5.8611 -5.8611 -5.7911 -5.7911 -5.4050 -5.4050 -5.2529 -5.2529 -5.1862 -5.1862 -5.1628 -5.1628 -5.0232 -5.0232 -4.9311 -4.9311 -4.8223 -4.8223 -4.5631 -4.5631 -4.4952 -4.4952 -4.3554 -4.3554 -3.8184 -3.8184 -3.7136 -3.7136 -3.5500 -3.5500 -3.5018 -3.5018 -3.2646 -3.2646 -3.0502 -3.0502 -2.9888 -2.9888 -2.8134 -2.8134 -2.7658 -2.7658 -2.7310 -2.7310 -2.6355 -2.6355 -2.5550 -2.5550 -1.9865 -1.9865 -1.9766 -1.9766 -1.8499 -1.8499 -1.7972 -1.7972 -1.5830 -1.5830 -1.4997 -1.4997 -1.3413 -1.3413 -1.3232 -1.3232 -1.2617 -1.2617 -0.4113 -0.4113 -0.2411 -0.2411 0.1616 0.1616 5.6801 5.6801 5.8980 5.8980 6.1982 6.1982 6.2585 6.2585 6.5239 6.5239 7.1873 7.1873 8.1288 8.1288 8.3098 8.3098 8.5482 8.5482 8.5972 8.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2372 ( 10759 PWs) bands (ev): -24.2940 -24.2940 -24.2500 -24.2500 -24.2341 -24.2341 -24.2092 -24.2092 -22.4619 -22.4619 -22.4596 -22.4596 -22.4365 -22.4365 -22.4266 -22.4266 -21.5533 -21.5533 -21.5460 -21.5460 -21.5320 -21.5320 -21.5299 -21.5299 -9.2732 -9.2732 -9.0984 -9.0984 -8.9140 -8.9140 -8.7496 -8.7496 -5.7438 -5.7438 -5.6737 -5.6737 -5.5110 -5.5110 -5.3987 -5.3987 -5.1308 -5.1308 -5.1093 -5.1093 -5.0428 -5.0428 -5.0075 -5.0075 -4.7695 -4.7695 -4.6565 -4.6565 -4.4955 -4.4955 -4.4232 -4.4232 -3.7311 -3.7311 -3.7012 -3.7012 -3.5571 -3.5571 -3.5219 -3.5219 -3.1761 -3.1761 -3.0580 -3.0580 -2.9593 -2.9593 -2.8386 -2.8386 -2.7557 -2.7557 -2.7134 -2.7134 -2.6580 -2.6580 -2.6467 -2.6467 -1.9738 -1.9738 -1.9514 -1.9514 -1.9061 -1.9061 -1.8576 -1.8576 -1.5027 -1.5027 -1.4611 -1.4611 -1.4004 -1.4004 -1.3729 -1.3729 -0.9557 -0.9557 -0.4691 -0.4691 -0.2531 -0.2531 0.0376 0.0376 5.8173 5.8173 5.9833 5.9833 6.1153 6.1153 6.1680 6.1680 6.8784 6.8784 7.2109 7.2109 7.5257 7.5257 7.6745 7.6745 8.8804 8.8804 9.0715 9.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472-0.0000 ( 10750 PWs) bands (ev): -24.2990 -24.2988 -24.2648 -24.2645 -24.2189 -24.2187 -24.2034 -24.2032 -22.4787 -22.4784 -22.4744 -22.4740 -22.4208 -22.4207 -22.4132 -22.4131 -21.5617 -21.5616 -21.5567 -21.5567 -21.5212 -21.5212 -21.5210 -21.5210 -9.2732 -9.2729 -9.0901 -9.0898 -8.9205 -8.9200 -8.7467 -8.7461 -5.8414 -5.8383 -5.8061 -5.8029 -5.3465 -5.3363 -5.2793 -5.2680 -5.1958 -5.1889 -5.1843 -5.1786 -5.0276 -5.0250 -4.9783 -4.9754 -4.7733 -4.7713 -4.6227 -4.6143 -4.4838 -4.4704 -4.3846 -4.3653 -3.7756 -3.7704 -3.6257 -3.6236 -3.6200 -3.6128 -3.5067 -3.4982 -3.2203 -3.2159 -3.1056 -3.1026 -2.9442 -2.9415 -2.8540 -2.8524 -2.7924 -2.7901 -2.7879 -2.7858 -2.6174 -2.6130 -2.5777 -2.5752 -1.9872 -1.9812 -1.9732 -1.9695 -1.8379 -1.8378 -1.8204 -1.8191 -1.6023 -1.6016 -1.5967 -1.5926 -1.3198 -1.3184 -1.3024 -1.2986 -1.0023 -0.9816 -0.5875 -0.5738 -0.1176 -0.1092 0.0805 0.0872 5.7714 5.7791 5.8739 5.8746 6.2370 6.2384 6.2591 6.2674 6.5973 6.6110 6.9159 6.9356 7.9330 7.9928 8.0131 8.0723 8.3725 8.4063 8.7328 8.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472 0.2372 ( 10745 PWs) bands (ev): -24.2796 -24.2794 -24.2498 -24.2496 -24.2396 -24.2394 -24.2191 -24.2189 -22.4617 -22.4614 -22.4606 -22.4603 -22.4339 -22.4337 -22.4290 -22.4288 -21.5515 -21.5515 -21.5479 -21.5478 -21.5312 -21.5312 -21.5301 -21.5301 -9.1887 -9.1883 -9.0124 -9.0120 -9.0094 -9.0091 -8.8381 -8.8377 -5.7241 -5.7193 -5.6868 -5.6839 -5.4702 -5.4642 -5.4161 -5.4105 -5.1472 -5.1472 -5.1376 -5.1362 -5.0554 -5.0545 -5.0383 -5.0344 -4.7144 -4.7117 -4.5815 -4.5814 -4.5809 -4.5713 -4.4627 -4.4500 -3.6958 -3.6910 -3.6310 -3.6256 -3.5995 -3.5951 -3.5406 -3.5342 -3.1385 -3.1346 -3.0214 -3.0183 -3.0105 -3.0081 -2.8960 -2.8943 -2.7598 -2.7566 -2.7385 -2.7344 -2.6516 -2.6468 -2.6451 -2.6432 -1.9751 -1.9710 -1.9602 -1.9574 -1.8999 -1.8984 -1.8768 -1.8754 -1.5150 -1.5142 -1.5127 -1.5081 -1.3867 -1.3841 -1.3796 -1.3778 -0.7514 -0.7350 -0.4063 -0.3940 -0.3209 -0.3099 -0.0710 -0.0623 5.8814 5.8874 5.9738 5.9756 6.1457 6.1466 6.1812 6.1818 6.8933 6.9102 7.0442 7.0662 7.4327 7.4628 7.5199 7.5498 8.8548 8.8727 9.1383 9.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10786 PWs) bands (ev): -24.2967 -24.2967 -24.2402 -24.2402 -24.2306 -24.2306 -24.2087 -24.2087 -22.4701 -22.4701 -22.4605 -22.4603 -22.4314 -22.4312 -22.4167 -22.4162 -21.5655 -21.5652 -21.5558 -21.5557 -21.5369 -21.5365 -21.5314 -21.5310 -9.2718 -9.2715 -9.0252 -9.0249 -8.9759 -8.9757 -8.7419 -8.7416 -5.8126 -5.8124 -5.7342 -5.7231 -5.5152 -5.5144 -5.3010 -5.2917 -5.1286 -5.1277 -5.0935 -5.0808 -5.0359 -5.0231 -4.9585 -4.9396 -4.7656 -4.7606 -4.6230 -4.6152 -4.4905 -4.4703 -4.4691 -4.4646 -3.7351 -3.7339 -3.6841 -3.6746 -3.5724 -3.5661 -3.4849 -3.4794 -3.2440 -3.2346 -3.0243 -3.0235 -3.0010 -2.9998 -2.8693 -2.8574 -2.8179 -2.8112 -2.6582 -2.6575 -2.6438 -2.6426 -2.5673 -2.5651 -2.0749 -2.0665 -1.9844 -1.9793 -1.9010 -1.8951 -1.8639 -1.8637 -1.5260 -1.5248 -1.4528 -1.4501 -1.4455 -1.4412 -1.3027 -1.3019 -0.9988 -0.9787 -0.4040 -0.4015 -0.3727 -0.3648 0.0434 0.0507 5.6587 5.7013 5.8478 5.8923 5.9167 5.9252 6.1696 6.1923 6.6590 6.6683 7.3887 7.3987 7.8651 7.8754 8.2471 8.2558 8.7743 8.7932 8.7994 8.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2372 ( 10752 PWs) bands (ev): -24.2816 -24.2816 -24.2493 -24.2493 -24.2312 -24.2312 -24.2147 -24.2147 -22.4704 -22.4701 -22.4499 -22.4496 -22.4395 -22.4394 -22.4187 -22.4186 -21.5586 -21.5584 -21.5492 -21.5489 -21.5443 -21.5442 -21.5370 -21.5365 -9.2115 -9.2113 -9.0887 -9.0885 -8.9141 -8.9140 -8.7956 -8.7955 -5.8726 -5.8651 -5.6974 -5.6923 -5.5026 -5.5005 -5.3117 -5.3106 -5.1371 -5.1332 -5.0738 -5.0648 -5.0182 -5.0109 -4.9691 -4.9568 -4.7120 -4.7050 -4.6387 -4.6327 -4.5097 -4.5029 -4.4935 -4.4852 -3.7353 -3.7323 -3.6982 -3.6906 -3.5371 -3.5302 -3.5095 -3.5031 -3.2242 -3.2175 -3.0812 -3.0775 -2.9861 -2.9842 -2.9178 -2.9097 -2.7637 -2.7595 -2.6896 -2.6875 -2.6323 -2.6287 -2.5830 -2.5823 -2.0391 -2.0325 -1.9727 -1.9669 -1.9623 -1.9598 -1.8911 -1.8910 -1.5258 -1.5242 -1.4857 -1.4831 -1.3691 -1.3680 -1.2892 -1.2886 -0.8299 -0.8179 -0.5037 -0.5022 -0.2579 -0.2577 -0.0332 -0.0287 5.6866 5.7180 5.8330 5.8374 5.8822 5.9382 6.0771 6.1141 6.8578 6.8850 7.2988 7.2995 7.6057 7.6135 8.1074 8.1369 8.9883 8.9928 9.0187 9.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-21.5583 -21.5583 -21.5351 -21.5347 -21.5324 -21.5319 -9.2041 -9.2037 -9.0582 -9.0579 -8.9474 -8.9468 -8.8070 -8.8065 -5.7964 -5.7936 -5.7563 -5.7482 -5.4587 -5.4543 -5.3544 -5.3462 -5.1246 -5.1239 -5.1068 -5.0990 -5.0208 -5.0099 -4.9868 -4.9714 -4.7575 -4.7568 -4.6620 -4.6563 -4.4931 -4.4787 -4.3710 -4.3579 -3.7503 -3.7460 -3.6584 -3.6559 -3.6257 -3.6203 -3.5406 -3.5361 -3.1683 -3.1614 -3.0731 -3.0720 -2.9609 -2.9597 -2.9006 -2.8924 -2.7927 -2.7897 -2.7265 -2.7244 -2.6276 -2.6225 -2.5858 -2.5842 -2.0422 -2.0344 -1.9987 -1.9952 -1.8827 -1.8790 -1.8624 -1.8612 -1.5528 -1.5507 -1.5119 -1.5055 -1.3563 -1.3537 -1.3199 -1.3176 -0.8349 -0.8142 -0.5375 -0.5245 -0.2391 -0.2297 -0.0373 -0.0289 5.6850 5.7007 5.7458 5.7703 5.9731 5.9875 6.0422 6.0566 6.8170 6.8237 7.1726 7.1889 7.8841 7.9205 8.1036 8.1452 8.7298 8.7513 9.0961 9.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-5.6937 -5.6926 -5.6926 -5.5275 -5.5275 -5.5203 -5.5203 -5.0425 -5.0425 -5.0362 -5.0362 -4.9629 -4.9629 -4.9595 -4.9595 -4.6815 -4.6815 -4.6798 -4.6798 -4.5505 -4.5505 -4.5388 -4.5388 -3.6202 -3.6202 -3.6111 -3.6111 -3.5707 -3.5707 -3.5661 -3.5661 -3.0909 -3.0909 -3.0813 -3.0813 -3.0090 -3.0090 -3.0044 -3.0044 -2.7300 -2.7300 -2.7224 -2.7224 -2.5937 -2.5937 -2.5894 -2.5894 -2.0433 -2.0433 -2.0417 -2.0417 -1.9683 -1.9683 -1.9640 -1.9640 -1.4408 -1.4408 -1.4397 -1.4397 -1.3596 -1.3596 -1.3580 -1.3580 -0.6507 -0.6507 -0.6354 -0.6354 -0.2420 -0.2420 -0.2339 -0.2339 5.6642 5.6642 5.6906 5.6906 5.9811 5.9811 5.9855 5.9855 7.1780 7.1780 7.1850 7.1850 7.8716 7.8716 7.8763 7.8763 9.3744 9.3744 9.3868 9.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-5.0781 -5.0778 -5.0769 -4.9422 -4.9412 -4.9380 -4.9365 -4.6386 -4.6363 -4.6284 -4.6211 -4.5476 -4.5457 -4.5433 -4.5337 -3.6764 -3.6756 -3.6695 -3.6684 -3.5621 -3.5601 -3.5575 -3.5569 -3.1347 -3.1280 -3.1200 -3.1180 -3.0464 -3.0438 -3.0394 -3.0389 -2.7157 -2.7130 -2.7002 -2.6985 -2.5728 -2.5722 -2.5630 -2.5609 -2.0646 -2.0644 -2.0629 -2.0626 -1.9628 -1.9614 -1.9586 -1.9567 -1.4949 -1.4942 -1.4935 -1.4930 -1.2881 -1.2859 -1.2844 -1.2832 -0.6294 -0.6210 -0.6210 -0.6136 -0.1895 -0.1864 -0.1822 -0.1774 5.6078 5.6162 5.6212 5.6279 5.9427 5.9467 5.9470 5.9489 6.9783 6.9887 7.0048 7.0054 8.1894 8.1949 8.1986 8.2086 9.2276 9.2410 9.2460 9.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.0000 ( 10784 PWs) bands (ev): -24.2517 -24.2517 -24.2517 -24.2517 -24.2316 -24.2316 -24.2316 -24.2315 -22.4498 -22.4498 -22.4497 -22.4497 -22.4360 -22.4360 -22.4358 -22.4358 -21.5568 -21.5568 -21.5565 -21.5565 -21.5516 -21.5516 -21.5515 -21.5515 -9.0653 -9.0653 -9.0649 -9.0649 -8.9360 -8.9360 -8.9357 -8.9357 -5.6618 -5.6618 -5.6592 -5.6592 -5.5775 -5.5775 -5.5720 -5.5720 -5.0239 -5.0239 -5.0177 -5.0177 -4.9848 -4.9848 -4.9782 -4.9782 -4.7364 -4.7364 -4.7330 -4.7330 -4.4327 -4.4327 -4.4261 -4.4261 -3.7085 -3.7085 -3.7028 -3.7028 -3.5927 -3.5927 -3.5901 -3.5901 -3.0597 -3.0597 -3.0541 -3.0541 -3.0004 -3.0004 -2.9950 -2.9950 -2.7187 -2.7187 -2.7135 -2.7135 -2.6235 -2.6235 -2.6209 -2.6209 -2.0146 -2.0146 -2.0128 -2.0128 -1.9706 -1.9706 -1.9680 -1.9680 -1.4348 -1.4348 -1.4342 -1.4342 -1.3650 -1.3649 -1.3630 -1.3630 -0.5246 -0.5246 -0.5098 -0.5098 -0.3228 -0.3228 -0.3121 -0.3121 5.6276 5.6276 5.6432 5.6432 5.8517 5.8517 5.8542 5.8542 7.2767 7.2767 7.2937 7.2937 7.8148 7.8148 7.8311 7.8311 9.3728 9.3728 9.3939 9.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.2372 ( 10786 PWs) bands (ev): -24.2579 -24.2579 -24.2517 -24.2516 -24.2313 -24.2313 -24.2249 -24.2248 -22.4678 -22.4678 -22.4615 -22.4615 -22.4250 -22.4250 -22.4189 -22.4189 -21.5589 -21.5589 -21.5570 -21.5570 -21.5508 -21.5508 -21.5488 -21.5488 -9.0754 -9.0753 -9.0500 -9.0497 -8.9384 -8.9382 -8.9113 -8.9112 -5.8669 -5.8662 -5.8656 -5.8630 -5.3933 -5.3933 -5.3682 -5.3661 -5.0793 -5.0790 -5.0661 -5.0654 -4.9576 -4.9560 -4.9509 -4.9505 -4.6538 -4.6520 -4.6006 -4.5972 -4.4915 -4.4913 -4.4706 -4.4685 -3.8153 -3.8140 -3.7596 -3.7586 -3.5940 -3.5910 -3.5456 -3.5430 -3.0984 -3.0951 -3.0694 -3.0693 -3.0261 -3.0242 -2.9886 -2.9886 -2.7338 -2.7331 -2.7157 -2.7147 -2.5953 -2.5941 -2.5636 -2.5634 -2.0480 -2.0477 -2.0362 -2.0355 -1.9652 -1.9651 -1.9481 -1.9479 -1.5304 -1.5302 -1.4874 -1.4868 -1.3006 -1.2989 -1.2780 -1.2776 -0.5035 -0.4961 -0.4888 -0.4815 -0.2737 -0.2698 -0.2590 -0.2539 5.5935 5.5978 5.6224 5.6255 5.7549 5.7593 5.7996 5.8025 7.0171 7.0224 7.1664 7.1785 8.0614 8.0615 8.2615 8.2730 9.2418 9.2516 9.4758 9.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2472 0.0000 ( 10776 PWs) bands (ev): -24.2836 -24.2834 -24.2559 -24.2557 -24.2240 -24.2239 -24.2129 -24.2129 -22.4686 -22.4683 -22.4641 -22.4638 -22.4270 -22.4268 -22.4199 -22.4195 -21.5632 -21.5630 -21.5583 -21.5583 -21.5351 -21.5347 -21.5324 -21.5319 -9.2041 -9.2037 -9.0582 -9.0579 -8.9474 -8.9468 -8.8070 -8.8065 -5.7964 -5.7936 -5.7563 -5.7482 -5.4587 -5.4543 -5.3544 -5.3462 -5.1246 -5.1239 -5.1068 -5.0990 -5.0208 -5.0099 -4.9868 -4.9714 -4.7575 -4.7568 -4.6620 -4.6563 -4.4931 -4.4787 -4.3710 -4.3579 -3.7503 -3.7460 -3.6584 -3.6559 -3.6257 -3.6203 -3.5406 -3.5361 -3.1683 -3.1614 -3.0731 -3.0720 -2.9609 -2.9597 -2.9006 -2.8924 -2.7927 -2.7897 -2.7265 -2.7244 -2.6276 -2.6225 -2.5858 -2.5842 -2.0422 -2.0344 -1.9987 -1.9952 -1.8827 -1.8790 -1.8624 -1.8612 -1.5528 -1.5507 -1.5119 -1.5055 -1.3563 -1.3537 -1.3199 -1.3176 -0.8349 -0.8142 -0.5375 -0.5245 -0.2391 -0.2297 -0.0373 -0.0289 5.6850 5.7007 5.7458 5.7704 5.9731 5.9875 6.0422 6.0566 6.8170 6.8237 7.1726 7.1889 7.8841 7.9205 8.1036 8.1452 8.7298 8.7513 9.0961 9.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2472-0.2372 ( 10772 PWs) bands (ev): -24.2714 -24.2713 -24.2438 -24.2438 -24.2416 -24.2415 -24.2200 -24.2199 -22.4707 -22.4705 -22.4492 -22.4487 -22.4403 -22.4402 -22.4192 -22.4191 -21.5572 -21.5571 -21.5506 -21.5504 -21.5432 -21.5430 -21.5375 -21.5371 -9.1446 -9.1443 -9.0204 -9.0201 -8.9860 -8.9857 -8.8609 -8.8605 -5.8714 -5.8633 -5.6847 -5.6788 -5.5105 -5.5065 -5.3248 -5.3206 -5.1428 -5.1378 -5.0704 -5.0628 -5.0391 -5.0351 -4.9943 -4.9855 -4.6840 -4.6712 -4.5997 -4.5870 -4.5413 -4.5275 -4.4581 -4.4431 -3.7845 -3.7825 -3.7158 -3.7130 -3.5630 -3.5575 -3.5327 -3.5287 -3.1486 -3.1434 -3.0317 -3.0288 -3.0056 -3.0017 -2.9384 -2.9337 -2.7578 -2.7544 -2.6997 -2.6981 -2.6613 -2.6595 -2.5853 -2.5834 -2.0241 -2.0186 -1.9695 -1.9679 -1.9626 -1.9589 -1.8889 -1.8883 -1.5593 -1.5564 -1.4677 -1.4666 -1.3874 -1.3851 -1.2979 -1.2964 -0.6633 -0.6485 -0.3867 -0.3830 -0.3537 -0.3518 -0.1250 -0.1188 5.7102 5.7281 5.7779 5.8097 5.8729 5.8927 5.9716 6.0038 6.8808 6.9023 7.3191 7.3353 7.5654 7.5743 8.0262 8.0724 9.0228 9.0455 9.2380 9.2423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.0513 ev ! total energy = -666.34549889 Ry Harris-Foulkes estimate = -666.34549889 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -419.24729508 Ry hartree contribution = 261.47705205 Ry xc contribution = -161.62989404 Ry ewald contribution = -346.94536182 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AsF3.save init_run : 6.99s CPU 3.70s WALL ( 1 calls) electrons : 145.79s CPU 98.83s WALL ( 1 calls) Called by init_run: wfcinit : 6.35s CPU 3.30s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 121.48s CPU 86.00s WALL ( 9 calls) sum_band : 23.30s CPU 12.27s WALL ( 9 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.22s CPU 0.12s WALL ( 10 calls) newd : 0.44s CPU 0.22s WALL ( 10 calls) mix_rho : 0.16s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.09s WALL ( 266 calls) cegterg : 120.20s CPU 85.33s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.38s WALL ( 126 calls) addusdens : 0.22s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 87.84s CPU 56.57s WALL ( 452 calls) s_psi : 3.15s CPU 2.17s WALL ( 452 calls) g_psi : 0.06s CPU 0.05s WALL ( 312 calls) cdiaghg : 23.98s CPU 21.20s WALL ( 438 calls) cegterg:over : 3.46s CPU 3.37s WALL ( 312 calls) cegterg:upda : 2.88s CPU 2.00s WALL ( 312 calls) cegterg:last : 0.74s CPU 0.75s WALL ( 126 calls) cdiaghg:chol : 0.82s CPU 0.72s WALL ( 438 calls) cdiaghg:inve : 0.44s CPU 0.51s WALL ( 438 calls) cdiaghg:para : 1.64s CPU 1.41s WALL ( 876 calls) Called by h_psi: h_psi:vloc : 80.58s CPU 51.69s WALL ( 452 calls) h_psi:vnl : 7.10s CPU 4.78s WALL ( 452 calls) add_vuspsi : 3.21s CPU 2.15s WALL ( 452 calls) General routines calbec : 5.97s CPU 3.68s WALL ( 578 calls) fft : 0.74s CPU 0.39s WALL ( 294 calls) ffts : 0.05s CPU 0.05s WALL ( 76 calls) fftw : 97.20s CPU 60.12s WALL ( 208716 calls) interpolate : 0.26s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 74.81s CPU 47.45s WALL ( 209086 calls) PWSCF : 2m40.57s CPU 1m52.55s WALL This run was terminated on: 17: 7:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=